GENERAL INFO

Title: 000216354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1047.34145545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1430 0.8238 -0.1152 6.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7230 -121.5285 -149.3747 7.4322 0.9453 1.2291

JOB |

Energies

Energy Value Units
SCF Done: -1047.34149612 Eh
Zero-point correction 0.305185 Eh
Thermal correction to Energy 0.324105 Eh
Thermal correction to Enthalpy 0.325049 Eh
Thermal correction to Gibbs Free Energy 0.257765 Eh
Sum of electronic and zero-point Energies -1047.036311 Eh
Sum of electronic and thermal Energies -1047.017391 Eh
Sum of electronic and thermal Enthalpies -1047.016447 Eh
Sum of electronic and thermal Free Energies -1047.083731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1057 1.0712 0.0158 6.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3108 -122.0518 -149.4543 7.9852 -0.0103 -0.0301

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